4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile

C21H23NO5 — CID 143526213

IUPAC4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C(O)[C@@H](CO)O3)ccc2C#N)cc1
InChIInChI=1S/C21H23NO5/c1-26-17-6-2-13(3-7-17)8-16-9-14(4-5-15(16)11-22)19-10-18(24)21(25)20(12-23)27-19/h2-7,9,18-21,23-25H,8,10,12H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyCNARSHPDLGUAQV-YJUWBKPTSA-N
MW369.42 g/mol
LogP1.70
Rot. Bonds5

About 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile

4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile (PubChem CID 143526213) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
PubChem CID143526213
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C(O)[C@@H](CO)O3)ccc2C#N)cc1
InChIInChI=1S/C21H23NO5/c1-26-17-6-2-13(3-7-17)8-16-9-14(4-5-15(16)11-22)19-10-18(24)21(25)20(12-23)27-19/h2-7,9,18-21,23-25H,8,10,12H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyCNARSHPDLGUAQV-YJUWBKPTSA-N
XLogP1.70
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile with MolForge

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
2-[(4-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143526179
2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143726285
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile?
The IUPAC name of 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile (CID 143526213) is 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile?
The canonical SMILES for 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile is COc1ccc(Cc2cc([C@H]3C[C@@H](O)C(O)[C@@H](CO)O3)ccc2C#N)cc1.
What is the InChIKey of 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile?
The InChIKey is CNARSHPDLGUAQV-YJUWBKPTSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-17-6-2-13(3-7-17)8-16-9-14(4-5-15(16)11-22)19-10-18(24)21(25)20(12-23)27-19/h2-7,9,18-21,23-25H,8,10,12H2,1H3/t18-,19-,20-,21?/m1/s1.
What are the key properties of 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile?
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 143526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).